8-O-tert-butyl 3-O-ethyl (3R)-2-[[4-[[bis[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate

C36H55N9O8S2 — CID 140611013

IUPAC8-O-tert-butyl 3-O-ethyl (3R)-2-[[4-[[bis[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate
SMILESCCOC(=O)[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1Cc1ccc(CN(Cc2nccn2S(=O)(=O)N(C)C)Cc2nccn2S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C36H55N9O8S2/c1-9-52-33(46)30-22-36(14-18-42(19-15-36)34(47)53-35(2,3)4)27-43(30)24-29-12-10-28(11-13-29)23-41(25-31-37-16-20-44(31)54(48,49)39(5)6)26-32-38-17-21-45(32)55(50,51)40(7)8/h10-13,16-17,20-21,30H,9,14-15,18-19,22-27H2,1-8H3/t30-/m1/s1
InChIKeyDAXYKXQXZMTDEQ-SSEXGKCCSA-N
MW806.02 g/mol
LogP2.75
Rot. Bonds14

About 8-O-tert-butyl 3-O-ethyl (3R)-2-[[4-[[bis[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate

8-O-tert-butyl 3-O-ethyl (3R)-2-[[4-[[bis[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate (PubChem CID 140611013) has the molecular formula C36H55N9O8S2 and a molecular weight of 806.02 g/mol. Its IUPAC name is 8-O-tert-butyl 3-O-ethyl (3R)-2-[[4-[[bis[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 3-O-ethyl (3R)-2-[[4-[[bis[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate
PubChem CID140611013
Molecular FormulaC36H55N9O8S2
Molecular Weight806.02 g/mol
Exact Mass805.36
IUPAC Name8-O-tert-butyl 3-O-ethyl (3R)-2-[[4-[[bis[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate
SMILESCCOC(=O)[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1Cc1ccc(CN(Cc2nccn2S(=O)(=O)N(C)C)Cc2nccn2S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C36H55N9O8S2/c1-9-52-33(46)30-22-36(14-18-42(19-15-36)34(47)53-35(2,3)4)27-43(30)24-29-12-10-28(11-13-29)23-41(25-31-37-16-20-44(31)54(48,49)39(5)6)26-32-38-17-21-45(32)55(50,51)40(7)8/h10-13,16-17,20-21,30H,9,14-15,18-19,22-27H2,1-8H3/t30-/m1/s1
InChIKeyDAXYKXQXZMTDEQ-SSEXGKCCSA-N
XLogP2.75
TPSA172.72 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.02
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 3-O-ethyl (3R)-2-[[4-[[bis[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 3-O-ethyl (3R)-2-[[4-[[bis[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate (CID 140611013) is 8-O-tert-butyl 3-O-ethyl (3R)-2-[[4-[[bis[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 3-O-ethyl (3R)-2-[[4-[[bis[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 3-O-ethyl (3R)-2-[[4-[[bis[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate is CCOC(=O)[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1Cc1ccc(CN(Cc2nccn2S(=O)(=O)N(C)C)Cc2nccn2S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 8-O-tert-butyl 3-O-ethyl (3R)-2-[[4-[[bis[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate?
The InChIKey is DAXYKXQXZMTDEQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H55N9O8S2/c1-9-52-33(46)30-22-36(14-18-42(19-15-36)34(47)53-35(2,3)4)27-43(30)24-29-12-10-28(11-13-29)23-41(25-31-37-16-20-44(31)54(48,49)39(5)6)26-32-38-17-21-45(32)55(50,51)40(7)8/h10-13,16-17,20-21,30H,9,14-15,18-19,22-27H2,1-8H3/t30-/m1/s1.
What are the key properties of 8-O-tert-butyl 3-O-ethyl (3R)-2-[[4-[[bis[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate?
8-O-tert-butyl 3-O-ethyl (3R)-2-[[4-[[bis[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate has a molecular weight of 806.02 g/mol, XLogP of 2.75, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 3-O-ethyl (3R)-2-[[4-[[bis[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate is sourced from PubChem (CID 140611013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).